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A comparative computational study on molecular structure,NBO analysis,multiple interactions,chemical reactivity and first hyperpolarisability of imatinib mesylate polymorphs using DFT and QTAIM approach |
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| Authors: | Anubha Srivastava Rashmi Mishra BD Joshi Vineet Gupta |
| Institution: | Department of Physics, University of Lucknow, University Road, Lucknow 226007, Uttar Pradesh, India |
| Abstract: | |
| Keywords: | chemical reactivity DFT method NBO analysis AIM NLO |